USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Set 1.1: A 10 LYS NZ :NH3+ -149:sc= -0.0178 (180deg=-0.0435) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 16 ASN : amide:sc= -2.22 K(o=-2.2,f=-4.2!) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 144:sc= -0.483 (180deg=-1.79!) USER MOD Single : A 1 MET N :NH3+ 170:sc= -0.0075 (180deg=-0.18) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.4 K(o=-1.4,f=-5.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0376) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.074) USER MOD Single : A 38 THR OG1 : rot -83:sc= 0.0851 USER MOD Single : A 39 THR OG1 : rot 11:sc= 0.722 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.713 2.387 14.039 1.00 0.00 N ATOM 2 CA MET A 1 14.511 1.276 13.456 1.00 0.00 C ATOM 3 C MET A 1 13.767 0.608 12.305 1.00 0.00 C ATOM 4 O MET A 1 13.921 -0.589 12.064 1.00 0.00 O ATOM 5 CB MET A 1 14.803 0.255 14.560 1.00 0.00 C ATOM 6 CG MET A 1 16.181 0.411 15.183 1.00 0.00 C ATOM 7 SD MET A 1 16.922 -1.170 15.632 1.00 0.00 S ATOM 8 CE MET A 1 16.873 -2.026 14.060 1.00 0.00 C ATOM 0 H1 MET A 1 14.161 2.711 14.920 1.00 0.00 H new ATOM 0 H2 MET A 1 13.669 3.175 13.362 1.00 0.00 H new ATOM 0 H3 MET A 1 12.750 2.052 14.244 1.00 0.00 H new ATOM 0 HA MET A 1 15.443 1.675 13.056 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.048 0.350 15.340 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.711 -0.750 14.148 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.836 0.929 14.482 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.105 1.038 16.071 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.762 -2.648 13.957 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.983 -2.654 14.015 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.844 -1.297 13.250 1.00 0.00 H new ATOM 20 N ASP A 2 12.957 1.390 11.597 1.00 0.00 N ATOM 21 CA ASP A 2 12.189 0.872 10.470 1.00 0.00 C ATOM 22 C ASP A 2 12.739 1.394 9.146 1.00 0.00 C ATOM 23 O ASP A 2 12.008 1.507 8.161 1.00 0.00 O ATOM 24 CB ASP A 2 10.715 1.256 10.613 1.00 0.00 C ATOM 25 CG ASP A 2 9.874 0.122 11.165 1.00 0.00 C ATOM 26 OD1 ASP A 2 10.409 -0.686 11.954 1.00 0.00 O ATOM 27 OD2 ASP A 2 8.679 0.041 10.810 1.00 0.00 O ATOM 0 H ASP A 2 12.816 2.383 11.784 1.00 0.00 H new ATOM 0 HA ASP A 2 12.277 -0.214 10.472 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.630 2.121 11.270 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.324 1.555 9.640 1.00 0.00 H new ATOM 32 N LYS A 3 14.032 1.706 9.125 1.00 0.00 N ATOM 33 CA LYS A 3 14.674 2.211 7.917 1.00 0.00 C ATOM 34 C LYS A 3 14.615 1.172 6.802 1.00 0.00 C ATOM 35 O LYS A 3 15.238 0.114 6.894 1.00 0.00 O ATOM 36 CB LYS A 3 16.129 2.588 8.208 1.00 0.00 C ATOM 37 CG LYS A 3 16.358 4.089 8.311 1.00 0.00 C ATOM 38 CD LYS A 3 17.077 4.632 7.086 1.00 0.00 C ATOM 39 CE LYS A 3 16.351 5.831 6.496 1.00 0.00 C ATOM 40 NZ LYS A 3 15.491 5.446 5.343 1.00 0.00 N ATOM 0 H LYS A 3 14.654 1.618 9.929 1.00 0.00 H new ATOM 0 HA LYS A 3 14.137 3.101 7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 3 16.439 2.116 9.141 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.765 2.185 7.420 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.400 4.597 8.426 1.00 0.00 H new ATOM 0 HG3 LYS A 3 16.944 4.308 9.204 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.093 4.919 7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.157 3.848 6.333 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.738 6.299 7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 3 17.080 6.574 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.013 6.291 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.079 5.022 4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.779 4.756 5.656 1.00 0.00 H new ATOM 54 N ILE A 4 13.860 1.476 5.751 1.00 0.00 N ATOM 55 CA ILE A 4 13.721 0.563 4.624 1.00 0.00 C ATOM 56 C ILE A 4 13.416 1.321 3.332 1.00 0.00 C ATOM 57 O ILE A 4 12.874 2.426 3.362 1.00 0.00 O ATOM 58 CB ILE A 4 12.617 -0.483 4.894 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.541 -1.491 3.750 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.267 0.194 5.100 1.00 0.00 C ATOM 61 CD1 ILE A 4 13.824 -2.259 3.528 1.00 0.00 C ATOM 0 H ILE A 4 13.336 2.346 5.657 1.00 0.00 H new ATOM 0 HA ILE A 4 14.673 0.045 4.504 1.00 0.00 H new ATOM 0 HB ILE A 4 12.873 -1.018 5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 4 11.736 -2.197 3.953 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.279 -0.965 2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.505 -0.563 5.288 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.325 0.870 5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 4 11.003 0.759 4.206 1.00 0.00 H new ATOM 0 HD11 ILE A 4 13.693 -2.955 2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 4 14.629 -1.563 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.077 -2.814 4.432 1.00 0.00 H new ATOM 73 N ASN A 5 13.774 0.721 2.197 1.00 0.00 N ATOM 74 CA ASN A 5 13.545 1.340 0.893 1.00 0.00 C ATOM 75 C ASN A 5 12.193 0.918 0.328 1.00 0.00 C ATOM 76 O ASN A 5 11.759 -0.213 0.532 1.00 0.00 O ATOM 77 CB ASN A 5 14.665 0.960 -0.080 1.00 0.00 C ATOM 78 CG ASN A 5 15.531 2.146 -0.458 1.00 0.00 C ATOM 79 OD1 ASN A 5 15.180 3.297 -0.194 1.00 0.00 O ATOM 80 ND2 ASN A 5 16.671 1.873 -1.082 1.00 0.00 N ATOM 0 H ASN A 5 14.224 -0.193 2.155 1.00 0.00 H new ATOM 0 HA ASN A 5 13.543 2.422 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.288 0.188 0.372 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.229 0.530 -0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.294 2.631 -1.362 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.924 0.905 -1.282 1.00 0.00 H new ATOM 87 N PRO A 6 11.506 1.823 -0.393 1.00 0.00 N ATOM 88 CA PRO A 6 10.189 1.552 -0.975 1.00 0.00 C ATOM 89 C PRO A 6 10.080 0.162 -1.597 1.00 0.00 C ATOM 90 O PRO A 6 8.984 -0.386 -1.711 1.00 0.00 O ATOM 91 CB PRO A 6 10.031 2.639 -2.051 1.00 0.00 C ATOM 92 CG PRO A 6 11.284 3.460 -2.010 1.00 0.00 C ATOM 93 CD PRO A 6 11.942 3.188 -0.688 1.00 0.00 C ATOM 0 HA PRO A 6 9.410 1.572 -0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.891 2.193 -3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.155 3.257 -1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.947 3.194 -2.833 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.054 4.520 -2.116 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.028 3.262 -0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.619 3.892 0.079 1.00 0.00 H new ATOM 101 N ASP A 7 11.212 -0.417 -1.981 1.00 0.00 N ATOM 102 CA ASP A 7 11.218 -1.751 -2.568 1.00 0.00 C ATOM 103 C ASP A 7 10.556 -2.761 -1.626 1.00 0.00 C ATOM 104 O ASP A 7 10.104 -3.820 -2.059 1.00 0.00 O ATOM 105 CB ASP A 7 12.650 -2.187 -2.879 1.00 0.00 C ATOM 106 CG ASP A 7 12.705 -3.514 -3.614 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.484 -3.521 -4.843 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.967 -4.544 -2.959 1.00 0.00 O ATOM 0 H ASP A 7 12.133 0.014 -1.897 1.00 0.00 H new ATOM 0 HA ASP A 7 10.648 -1.718 -3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.137 -1.421 -3.482 1.00 0.00 H new ATOM 0 HB3 ASP A 7 13.213 -2.267 -1.949 1.00 0.00 H new ATOM 113 N TRP A 8 10.506 -2.423 -0.337 1.00 0.00 N ATOM 114 CA TRP A 8 9.901 -3.299 0.664 1.00 0.00 C ATOM 115 C TRP A 8 8.380 -3.223 0.618 1.00 0.00 C ATOM 116 O TRP A 8 7.694 -4.245 0.586 1.00 0.00 O ATOM 117 CB TRP A 8 10.398 -2.929 2.070 1.00 0.00 C ATOM 118 CG TRP A 8 9.673 -1.762 2.696 1.00 0.00 C ATOM 119 CD1 TRP A 8 9.943 -0.435 2.527 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.557 -1.825 3.590 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.066 0.328 3.254 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.205 -0.501 3.917 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.821 -2.870 4.144 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.150 -0.199 4.773 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.775 -2.570 4.993 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.447 -1.245 5.302 1.00 0.00 C ATOM 0 H TRP A 8 10.877 -1.550 0.037 1.00 0.00 H new ATOM 0 HA TRP A 8 10.201 -4.322 0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.294 -3.798 2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.461 -2.696 2.017 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.736 -0.041 1.908 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.057 1.347 3.294 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.065 -3.897 3.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.896 0.824 5.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.198 -3.373 5.427 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.623 -1.045 5.971 1.00 0.00 H new ATOM 137 N ALA A 9 7.863 -2.003 0.630 1.00 0.00 N ATOM 138 CA ALA A 9 6.427 -1.782 0.608 1.00 0.00 C ATOM 139 C ALA A 9 5.804 -2.332 -0.669 1.00 0.00 C ATOM 140 O ALA A 9 4.682 -2.839 -0.658 1.00 0.00 O ATOM 141 CB ALA A 9 6.132 -0.298 0.757 1.00 0.00 C ATOM 0 H ALA A 9 8.420 -1.149 0.655 1.00 0.00 H new ATOM 0 HA ALA A 9 5.981 -2.317 1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.054 -0.138 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.537 0.060 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.593 0.249 -0.065 1.00 0.00 H new ATOM 147 N LYS A 10 6.538 -2.236 -1.767 1.00 0.00 N ATOM 148 CA LYS A 10 6.048 -2.730 -3.048 1.00 0.00 C ATOM 149 C LYS A 10 5.920 -4.249 -3.039 1.00 0.00 C ATOM 150 O LYS A 10 5.219 -4.825 -3.872 1.00 0.00 O ATOM 151 CB LYS A 10 6.968 -2.288 -4.185 1.00 0.00 C ATOM 152 CG LYS A 10 6.253 -2.150 -5.522 1.00 0.00 C ATOM 153 CD LYS A 10 7.034 -2.810 -6.646 1.00 0.00 C ATOM 154 CE LYS A 10 8.054 -1.857 -7.250 1.00 0.00 C ATOM 155 NZ LYS A 10 7.548 -1.217 -8.496 1.00 0.00 N ATOM 0 H LYS A 10 7.470 -1.823 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 10 5.058 -2.303 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.423 -1.332 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.779 -3.009 -4.288 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.263 -2.600 -5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.108 -1.094 -5.750 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.543 -3.696 -6.266 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.345 -3.146 -7.421 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.305 -1.086 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.973 -2.400 -7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.345 -1.025 -9.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.874 -1.855 -8.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.071 -0.324 -8.259 1.00 0.00 H new ATOM 169 N ASP A 11 6.594 -4.899 -2.094 1.00 0.00 N ATOM 170 CA ASP A 11 6.542 -6.350 -1.988 1.00 0.00 C ATOM 171 C ASP A 11 5.499 -6.793 -0.964 1.00 0.00 C ATOM 172 O ASP A 11 5.246 -7.987 -0.802 1.00 0.00 O ATOM 173 CB ASP A 11 7.915 -6.905 -1.606 1.00 0.00 C ATOM 174 CG ASP A 11 8.194 -8.250 -2.248 1.00 0.00 C ATOM 175 OD1 ASP A 11 7.717 -9.274 -1.713 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.890 -8.281 -3.285 1.00 0.00 O ATOM 0 H ASP A 11 7.180 -4.444 -1.394 1.00 0.00 H new ATOM 0 HA ASP A 11 6.254 -6.745 -2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.687 -6.196 -1.905 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.975 -7.003 -0.522 1.00 0.00 H new ATOM 181 N ILE A 12 4.895 -5.828 -0.273 1.00 0.00 N ATOM 182 CA ILE A 12 3.884 -6.129 0.731 1.00 0.00 C ATOM 183 C ILE A 12 2.578 -5.389 0.429 1.00 0.00 C ATOM 184 O ILE A 12 2.573 -4.171 0.258 1.00 0.00 O ATOM 185 CB ILE A 12 4.381 -5.756 2.143 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.598 -6.607 2.515 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.274 -5.931 3.175 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.695 -5.825 3.201 1.00 0.00 C ATOM 0 H ILE A 12 5.090 -4.834 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 12 3.696 -7.202 0.698 1.00 0.00 H new ATOM 0 HB ILE A 12 4.673 -4.706 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.278 -7.418 3.169 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.000 -7.066 1.612 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.651 -5.661 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.433 -5.287 2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.945 -6.970 3.183 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.525 -6.492 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.043 -5.030 2.541 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.309 -5.388 4.122 1.00 0.00 H new ATOM 200 N PRO A 13 1.450 -6.121 0.354 1.00 0.00 N ATOM 201 CA PRO A 13 0.141 -5.527 0.065 1.00 0.00 C ATOM 202 C PRO A 13 -0.445 -4.783 1.260 1.00 0.00 C ATOM 203 O PRO A 13 -0.503 -5.310 2.370 1.00 0.00 O ATOM 204 CB PRO A 13 -0.722 -6.740 -0.281 1.00 0.00 C ATOM 205 CG PRO A 13 -0.117 -7.861 0.490 1.00 0.00 C ATOM 206 CD PRO A 13 1.361 -7.584 0.538 1.00 0.00 C ATOM 0 HA PRO A 13 0.200 -4.781 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.763 -6.580 0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.710 -6.943 -1.352 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.536 -7.914 1.495 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.319 -8.818 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.796 -7.895 1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.894 -8.119 -0.247 1.00 0.00 H new ATOM 214 N CYS A 14 -0.888 -3.556 1.013 1.00 0.00 N ATOM 215 CA CYS A 14 -1.485 -2.726 2.051 1.00 0.00 C ATOM 216 C CYS A 14 -2.767 -3.358 2.578 1.00 0.00 C ATOM 217 O CYS A 14 -3.586 -3.855 1.805 1.00 0.00 O ATOM 218 CB CYS A 14 -1.781 -1.325 1.517 1.00 0.00 C ATOM 219 SG CYS A 14 -2.356 -0.166 2.780 1.00 0.00 S ATOM 0 H CYS A 14 -0.844 -3.112 0.096 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.770 -2.648 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.879 -0.925 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.535 -1.397 0.734 1.00 0.00 H new ATOM 224 N ARG A 15 -2.942 -3.339 3.898 1.00 0.00 N ATOM 225 CA ARG A 15 -4.131 -3.917 4.514 1.00 0.00 C ATOM 226 C ARG A 15 -5.392 -3.341 3.874 1.00 0.00 C ATOM 227 O ARG A 15 -6.441 -3.982 3.857 1.00 0.00 O ATOM 228 CB ARG A 15 -4.140 -3.631 6.017 1.00 0.00 C ATOM 229 CG ARG A 15 -2.907 -4.147 6.742 1.00 0.00 C ATOM 230 CD ARG A 15 -2.612 -3.329 7.988 1.00 0.00 C ATOM 231 NE ARG A 15 -3.013 -4.026 9.208 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.300 -4.993 9.779 1.00 0.00 C ATOM 233 NH1 ARG A 15 -1.149 -5.382 9.243 1.00 0.00 N ATOM 234 NH2 ARG A 15 -2.736 -5.573 10.888 1.00 0.00 N ATOM 0 H ARG A 15 -2.279 -2.932 4.557 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.112 -4.995 4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.219 -2.555 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.027 -4.084 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.056 -5.191 7.017 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.048 -4.113 6.071 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.546 -3.106 8.031 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.135 -2.374 7.927 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.892 -3.755 9.648 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.808 -4.939 8.390 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.606 -6.124 9.684 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.619 -5.278 11.305 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.188 -6.314 11.325 1.00 0.00 H new ATOM 248 N ASN A 16 -5.270 -2.136 3.333 1.00 0.00 N ATOM 249 CA ASN A 16 -6.384 -1.477 2.671 1.00 0.00 C ATOM 250 C ASN A 16 -6.797 -2.254 1.435 1.00 0.00 C ATOM 251 O ASN A 16 -7.958 -2.601 1.271 1.00 0.00 O ATOM 252 CB ASN A 16 -5.999 -0.054 2.275 1.00 0.00 C ATOM 253 CG ASN A 16 -5.639 0.799 3.469 1.00 0.00 C ATOM 254 OD1 ASN A 16 -4.780 0.436 4.272 1.00 0.00 O ATOM 255 ND2 ASN A 16 -6.300 1.938 3.592 1.00 0.00 N ATOM 0 H ASN A 16 -4.406 -1.594 3.341 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.223 -1.440 3.366 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.154 -0.087 1.588 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.828 0.408 1.739 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.106 2.558 4.378 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.004 2.196 2.900 1.00 0.00 H new ATOM 262 N ILE A 17 -5.833 -2.528 0.572 1.00 0.00 N ATOM 263 CA ILE A 17 -6.094 -3.279 -0.651 1.00 0.00 C ATOM 264 C ILE A 17 -6.473 -4.719 -0.326 1.00 0.00 C ATOM 265 O ILE A 17 -7.223 -5.360 -1.060 1.00 0.00 O ATOM 266 CB ILE A 17 -4.861 -3.299 -1.581 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.228 -1.910 -1.674 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.252 -3.799 -2.963 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.177 -0.848 -2.175 1.00 0.00 C ATOM 0 H ILE A 17 -4.861 -2.243 0.693 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.918 -2.778 -1.159 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.123 -3.981 -1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.859 -1.621 -0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.364 -1.957 -2.337 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.374 -3.808 -3.609 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.655 -4.809 -2.884 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.008 -3.139 -3.388 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.661 0.111 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.527 -1.114 -3.172 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.029 -0.773 -1.499 1.00 0.00 H new ATOM 281 N THR A 18 -5.928 -5.224 0.773 1.00 0.00 N ATOM 282 CA THR A 18 -6.180 -6.596 1.205 1.00 0.00 C ATOM 283 C THR A 18 -7.536 -6.748 1.905 1.00 0.00 C ATOM 284 O THR A 18 -8.267 -7.707 1.652 1.00 0.00 O ATOM 285 CB THR A 18 -5.052 -7.057 2.135 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.886 -7.364 1.391 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.400 -8.278 2.961 1.00 0.00 C ATOM 0 H THR A 18 -5.304 -4.701 1.387 1.00 0.00 H new ATOM 0 HA THR A 18 -6.208 -7.223 0.314 1.00 0.00 H new ATOM 0 HB THR A 18 -4.887 -6.221 2.814 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.176 -7.655 2.001 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.553 -8.543 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.265 -8.059 3.587 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.633 -9.111 2.298 1.00 0.00 H new ATOM 295 N ILE A 19 -7.851 -5.822 2.804 1.00 0.00 N ATOM 296 CA ILE A 19 -9.100 -5.883 3.562 1.00 0.00 C ATOM 297 C ILE A 19 -10.203 -5.039 2.927 1.00 0.00 C ATOM 298 O ILE A 19 -11.325 -5.509 2.739 1.00 0.00 O ATOM 299 CB ILE A 19 -8.875 -5.425 5.021 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.152 -6.511 5.814 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.193 -5.070 5.694 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.677 -6.238 6.012 1.00 0.00 C ATOM 0 H ILE A 19 -7.261 -5.020 3.027 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.424 -6.924 3.551 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.253 -4.530 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.628 -6.614 6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.270 -7.464 5.299 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.004 -4.751 6.719 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.675 -4.261 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.845 -5.943 5.700 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.230 -7.051 6.583 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.187 -6.164 5.041 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.550 -5.301 6.554 1.00 0.00 H new ATOM 314 N TYR A 20 -9.885 -3.791 2.614 1.00 0.00 N ATOM 315 CA TYR A 20 -10.859 -2.884 2.020 1.00 0.00 C ATOM 316 C TYR A 20 -10.925 -3.048 0.503 1.00 0.00 C ATOM 317 O TYR A 20 -11.856 -2.561 -0.138 1.00 0.00 O ATOM 318 CB TYR A 20 -10.501 -1.427 2.340 1.00 0.00 C ATOM 319 CG TYR A 20 -10.115 -1.165 3.781 1.00 0.00 C ATOM 320 CD1 TYR A 20 -10.677 -1.895 4.820 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.195 -0.170 4.104 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.333 -1.644 6.136 1.00 0.00 C ATOM 323 CE2 TYR A 20 -8.845 0.083 5.417 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.418 -0.657 6.429 1.00 0.00 C ATOM 325 OH TYR A 20 -9.074 -0.407 7.737 1.00 0.00 O ATOM 0 H TYR A 20 -8.962 -3.383 2.761 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.831 -3.133 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.675 -1.122 1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.352 -0.795 2.087 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.394 -2.671 4.597 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.747 0.414 3.314 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.781 -2.221 6.932 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.127 0.856 5.649 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.416 0.319 7.769 1.00 0.00 H new ATOM 335 N GLY A 21 -9.924 -3.706 -0.075 1.00 0.00 N ATOM 336 CA GLY A 21 -9.892 -3.873 -1.514 1.00 0.00 C ATOM 337 C GLY A 21 -9.601 -2.560 -2.220 1.00 0.00 C ATOM 338 O GLY A 21 -9.674 -2.473 -3.447 1.00 0.00 O ATOM 0 H GLY A 21 -9.140 -4.124 0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.131 -4.607 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.848 -4.268 -1.857 1.00 0.00 H new ATOM 342 N TYR A 22 -9.280 -1.531 -1.434 1.00 0.00 N ATOM 343 CA TYR A 22 -8.986 -0.206 -1.964 1.00 0.00 C ATOM 344 C TYR A 22 -8.207 0.617 -0.943 1.00 0.00 C ATOM 345 O TYR A 22 -8.475 0.539 0.256 1.00 0.00 O ATOM 346 CB TYR A 22 -10.291 0.522 -2.302 1.00 0.00 C ATOM 347 CG TYR A 22 -10.991 1.075 -1.076 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.013 0.368 -0.454 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.606 2.292 -0.525 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.634 0.860 0.679 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.222 2.792 0.608 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.234 2.072 1.205 1.00 0.00 C ATOM 353 OH TYR A 22 -12.849 2.562 2.334 1.00 0.00 O ATOM 0 H TYR A 22 -9.218 -1.596 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.384 -0.323 -2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.078 1.338 -2.992 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.961 -0.165 -2.818 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.327 -0.581 -0.862 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.812 2.857 -0.990 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.428 0.299 1.150 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.912 3.740 1.022 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.450 3.424 2.576 1.00 0.00 H new ATOM 363 N CYS A 23 -7.277 1.433 -1.417 1.00 0.00 N ATOM 364 CA CYS A 23 -6.510 2.292 -0.526 1.00 0.00 C ATOM 365 C CYS A 23 -6.702 3.754 -0.908 1.00 0.00 C ATOM 366 O CYS A 23 -5.859 4.344 -1.584 1.00 0.00 O ATOM 367 CB CYS A 23 -5.025 1.942 -0.548 1.00 0.00 C ATOM 368 SG CYS A 23 -4.076 2.781 0.742 1.00 0.00 S ATOM 0 H CYS A 23 -7.036 1.519 -2.404 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.880 2.130 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.911 0.864 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.611 2.203 -1.522 1.00 0.00 H new ATOM 373 N LYS A 24 -7.817 4.334 -0.476 1.00 0.00 N ATOM 374 CA LYS A 24 -8.116 5.730 -0.780 1.00 0.00 C ATOM 375 C LYS A 24 -6.988 6.642 -0.306 1.00 0.00 C ATOM 376 O LYS A 24 -6.824 7.754 -0.807 1.00 0.00 O ATOM 377 CB LYS A 24 -9.436 6.145 -0.126 1.00 0.00 C ATOM 378 CG LYS A 24 -10.339 6.958 -1.041 1.00 0.00 C ATOM 379 CD LYS A 24 -11.526 6.141 -1.525 1.00 0.00 C ATOM 380 CE LYS A 24 -11.231 5.460 -2.851 1.00 0.00 C ATOM 381 NZ LYS A 24 -11.269 6.419 -3.990 1.00 0.00 N ATOM 0 H LYS A 24 -8.527 3.861 0.084 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.209 5.830 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.969 5.251 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.221 6.728 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.696 7.841 -0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.766 7.312 -1.898 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.780 5.389 -0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.395 6.790 -1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.249 4.989 -2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.958 4.666 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.198 5.896 -4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.164 6.949 -3.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.472 7.082 -3.912 1.00 0.00 H new ATOM 395 N LYS A 25 -6.212 6.162 0.661 1.00 0.00 N ATOM 396 CA LYS A 25 -5.100 6.932 1.201 1.00 0.00 C ATOM 397 C LYS A 25 -3.817 6.674 0.412 1.00 0.00 C ATOM 398 O LYS A 25 -2.752 7.181 0.764 1.00 0.00 O ATOM 399 CB LYS A 25 -4.878 6.591 2.678 1.00 0.00 C ATOM 400 CG LYS A 25 -6.164 6.297 3.445 1.00 0.00 C ATOM 401 CD LYS A 25 -6.084 4.969 4.178 1.00 0.00 C ATOM 402 CE LYS A 25 -5.686 5.158 5.633 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.389 4.201 6.532 1.00 0.00 N ATOM 0 H LYS A 25 -6.334 5.243 1.086 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.354 7.988 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.220 5.725 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.362 7.422 3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.353 7.098 4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.006 6.282 2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.049 4.465 4.126 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.360 4.322 3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.609 5.026 5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.913 6.179 5.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.089 4.364 7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.416 4.343 6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.153 3.227 6.255 1.00 0.00 H new ATOM 417 N GLU A 26 -3.919 5.888 -0.660 1.00 0.00 N ATOM 418 CA GLU A 26 -2.759 5.580 -1.491 1.00 0.00 C ATOM 419 C GLU A 26 -2.109 6.870 -1.988 1.00 0.00 C ATOM 420 O GLU A 26 -0.891 6.941 -2.151 1.00 0.00 O ATOM 421 CB GLU A 26 -3.174 4.684 -2.668 1.00 0.00 C ATOM 422 CG GLU A 26 -2.249 4.768 -3.877 1.00 0.00 C ATOM 423 CD GLU A 26 -2.568 5.949 -4.774 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.686 6.495 -4.663 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.699 6.328 -5.588 1.00 0.00 O ATOM 0 H GLU A 26 -4.789 5.456 -0.971 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.026 5.039 -0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.213 3.650 -2.326 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.183 4.955 -2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.217 4.844 -3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.327 3.847 -4.454 1.00 0.00 H new ATOM 432 N LYS A 27 -2.931 7.892 -2.208 1.00 0.00 N ATOM 433 CA LYS A 27 -2.436 9.186 -2.666 1.00 0.00 C ATOM 434 C LYS A 27 -1.680 9.900 -1.546 1.00 0.00 C ATOM 435 O LYS A 27 -1.003 10.901 -1.779 1.00 0.00 O ATOM 436 CB LYS A 27 -3.597 10.057 -3.149 1.00 0.00 C ATOM 437 CG LYS A 27 -4.254 9.546 -4.421 1.00 0.00 C ATOM 438 CD LYS A 27 -5.365 10.476 -4.887 1.00 0.00 C ATOM 439 CE LYS A 27 -5.199 10.855 -6.351 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.560 12.280 -6.599 1.00 0.00 N ATOM 0 H LYS A 27 -3.942 7.849 -2.077 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.750 9.016 -3.496 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.348 10.116 -2.361 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.233 11.070 -3.320 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.504 9.451 -5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.661 8.550 -4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.331 9.991 -4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.367 11.378 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.167 10.683 -6.656 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.825 10.209 -6.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.434 12.500 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.553 12.438 -6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.946 12.898 -6.031 1.00 0.00 H new ATOM 454 N GLU A 28 -1.792 9.367 -0.331 1.00 0.00 N ATOM 455 CA GLU A 28 -1.120 9.931 0.827 1.00 0.00 C ATOM 456 C GLU A 28 0.160 9.161 1.104 1.00 0.00 C ATOM 457 O GLU A 28 0.479 8.206 0.396 1.00 0.00 O ATOM 458 CB GLU A 28 -2.036 9.893 2.053 1.00 0.00 C ATOM 459 CG GLU A 28 -2.856 11.159 2.238 1.00 0.00 C ATOM 460 CD GLU A 28 -4.184 10.900 2.923 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.417 11.479 4.005 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.989 10.117 2.378 1.00 0.00 O ATOM 0 H GLU A 28 -2.349 8.537 -0.127 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.873 10.972 0.616 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.711 9.042 1.965 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.430 9.729 2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.282 11.876 2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.037 11.616 1.265 1.00 0.00 H new ATOM 469 N GLY A 29 0.895 9.575 2.126 1.00 0.00 N ATOM 470 CA GLY A 29 2.136 8.902 2.463 1.00 0.00 C ATOM 471 C GLY A 29 1.952 7.455 2.907 1.00 0.00 C ATOM 472 O GLY A 29 2.800 6.919 3.620 1.00 0.00 O ATOM 0 H GLY A 29 0.656 10.363 2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.797 8.925 1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.634 9.456 3.259 1.00 0.00 H new ATOM 476 N CYS A 30 0.860 6.809 2.487 1.00 0.00 N ATOM 477 CA CYS A 30 0.617 5.420 2.860 1.00 0.00 C ATOM 478 C CYS A 30 1.662 4.502 2.229 1.00 0.00 C ATOM 479 O CYS A 30 1.943 4.601 1.034 1.00 0.00 O ATOM 480 CB CYS A 30 -0.780 4.984 2.417 1.00 0.00 C ATOM 481 SG CYS A 30 -1.424 3.556 3.318 1.00 0.00 S ATOM 0 H CYS A 30 0.140 7.223 1.895 1.00 0.00 H new ATOM 0 HA CYS A 30 0.688 5.345 3.945 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.468 5.820 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.756 4.749 1.353 1.00 0.00 H new ATOM 486 N PRO A 31 2.258 3.595 3.023 1.00 0.00 N ATOM 487 CA PRO A 31 3.273 2.668 2.529 1.00 0.00 C ATOM 488 C PRO A 31 2.670 1.443 1.853 1.00 0.00 C ATOM 489 O PRO A 31 1.589 0.996 2.225 1.00 0.00 O ATOM 490 CB PRO A 31 4.008 2.263 3.805 1.00 0.00 C ATOM 491 CG PRO A 31 2.968 2.324 4.870 1.00 0.00 C ATOM 492 CD PRO A 31 1.994 3.404 4.463 1.00 0.00 C ATOM 0 HA PRO A 31 3.908 3.121 1.768 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.430 1.262 3.719 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.835 2.940 4.019 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.461 1.364 4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.417 2.552 5.837 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.963 3.101 4.643 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.159 4.323 5.025 1.00 0.00 H new ATOM 500 N PHE A 32 3.397 0.919 0.859 1.00 0.00 N ATOM 501 CA PHE A 32 3.000 -0.267 0.083 1.00 0.00 C ATOM 502 C PHE A 32 2.606 0.114 -1.336 1.00 0.00 C ATOM 503 O PHE A 32 2.194 1.243 -1.595 1.00 0.00 O ATOM 504 CB PHE A 32 1.860 -1.051 0.749 1.00 0.00 C ATOM 505 CG PHE A 32 2.243 -1.630 2.081 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.414 -1.494 3.183 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.442 -2.303 2.228 1.00 0.00 C ATOM 508 CE1 PHE A 32 1.778 -2.019 4.408 1.00 0.00 C ATOM 509 CE2 PHE A 32 3.811 -2.833 3.449 1.00 0.00 C ATOM 510 CZ PHE A 32 2.979 -2.690 4.541 1.00 0.00 C ATOM 0 H PHE A 32 4.291 1.311 0.565 1.00 0.00 H new ATOM 0 HA PHE A 32 3.873 -0.918 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.002 -0.392 0.879 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.546 -1.857 0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.474 -0.972 3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.098 -2.416 1.378 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.125 -1.905 5.261 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.749 -3.359 3.549 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.266 -3.102 5.497 1.00 0.00 H new ATOM 520 N LYS A 33 2.740 -0.836 -2.254 1.00 0.00 N ATOM 521 CA LYS A 33 2.393 -0.595 -3.649 1.00 0.00 C ATOM 522 C LYS A 33 0.912 -0.858 -3.876 1.00 0.00 C ATOM 523 O LYS A 33 0.492 -2.003 -4.049 1.00 0.00 O ATOM 524 CB LYS A 33 3.238 -1.474 -4.576 1.00 0.00 C ATOM 525 CG LYS A 33 2.798 -1.437 -6.032 1.00 0.00 C ATOM 526 CD LYS A 33 3.059 -0.077 -6.664 1.00 0.00 C ATOM 527 CE LYS A 33 4.002 -0.183 -7.852 1.00 0.00 C ATOM 528 NZ LYS A 33 4.762 1.079 -8.078 1.00 0.00 N ATOM 0 H LYS A 33 3.085 -1.776 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 33 2.603 0.449 -3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.279 -1.156 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.197 -2.504 -4.221 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.329 -2.207 -6.592 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.735 -1.671 -6.097 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.115 0.362 -6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.485 0.595 -5.919 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.702 -1.003 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.430 -0.427 -8.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.392 0.963 -8.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.097 1.857 -8.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.328 1.299 -7.234 1.00 0.00 H new ATOM 542 N HIS A 34 0.123 0.209 -3.869 1.00 0.00 N ATOM 543 CA HIS A 34 -1.312 0.093 -4.069 1.00 0.00 C ATOM 544 C HIS A 34 -1.660 0.231 -5.547 1.00 0.00 C ATOM 545 O HIS A 34 -2.102 1.289 -5.996 1.00 0.00 O ATOM 546 CB HIS A 34 -2.049 1.159 -3.251 1.00 0.00 C ATOM 547 CG HIS A 34 -1.471 1.377 -1.882 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.247 1.969 -1.650 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.971 1.062 -0.659 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.044 1.991 -0.325 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.059 1.454 0.321 1.00 0.00 N ATOM 0 H HIS A 34 0.454 1.163 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.629 -0.893 -3.730 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.030 2.102 -3.798 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.095 0.869 -3.152 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.391 2.327 -2.361 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.922 0.585 -0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.837 2.396 0.151 1.00 0.00 H new ATOM 559 N SER A 35 -1.457 -0.847 -6.298 1.00 0.00 N ATOM 560 CA SER A 35 -1.749 -0.850 -7.727 1.00 0.00 C ATOM 561 C SER A 35 -3.173 -1.332 -7.989 1.00 0.00 C ATOM 562 O SER A 35 -3.569 -2.405 -7.535 1.00 0.00 O ATOM 563 CB SER A 35 -0.752 -1.740 -8.471 1.00 0.00 C ATOM 564 OG SER A 35 -0.868 -1.576 -9.874 1.00 0.00 O ATOM 0 H SER A 35 -1.091 -1.730 -5.941 1.00 0.00 H new ATOM 0 HA SER A 35 -1.656 0.172 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.263 -1.496 -8.156 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.925 -2.784 -8.208 1.00 0.00 H new ATOM 0 HG SER A 35 -0.219 -2.155 -10.326 1.00 0.00 H new ATOM 570 N ASP A 36 -3.936 -0.532 -8.725 1.00 0.00 N ATOM 571 CA ASP A 36 -5.316 -0.877 -9.047 1.00 0.00 C ATOM 572 C ASP A 36 -5.379 -2.162 -9.867 1.00 0.00 C ATOM 573 O ASP A 36 -4.359 -2.807 -10.106 1.00 0.00 O ATOM 574 CB ASP A 36 -5.984 0.265 -9.816 1.00 0.00 C ATOM 575 CG ASP A 36 -7.439 0.446 -9.433 1.00 0.00 C ATOM 576 OD1 ASP A 36 -7.798 0.105 -8.286 1.00 0.00 O ATOM 577 OD2 ASP A 36 -8.220 0.931 -10.278 1.00 0.00 O ATOM 0 H ASP A 36 -3.623 0.359 -9.110 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.851 -1.038 -8.111 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.443 1.192 -9.626 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.914 0.068 -10.886 1.00 0.00 H new ATOM 582 N ASN A 37 -6.584 -2.527 -10.293 1.00 0.00 N ATOM 583 CA ASN A 37 -6.781 -3.736 -11.086 1.00 0.00 C ATOM 584 C ASN A 37 -7.122 -3.391 -12.532 1.00 0.00 C ATOM 585 O ASN A 37 -6.816 -4.151 -13.451 1.00 0.00 O ATOM 586 CB ASN A 37 -7.893 -4.593 -10.478 1.00 0.00 C ATOM 587 CG ASN A 37 -9.207 -3.842 -10.372 1.00 0.00 C ATOM 588 OD1 ASN A 37 -10.050 -3.912 -11.267 1.00 0.00 O ATOM 589 ND2 ASN A 37 -9.386 -3.116 -9.275 1.00 0.00 N ATOM 0 H ASN A 37 -7.438 -2.003 -10.103 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.849 -4.301 -11.078 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.035 -5.485 -11.088 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.589 -4.929 -9.487 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.249 -2.587 -9.148 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.660 -3.087 -8.559 1.00 0.00 H new ATOM 596 N THR A 38 -7.759 -2.241 -12.727 1.00 0.00 N ATOM 597 CA THR A 38 -8.141 -1.797 -14.064 1.00 0.00 C ATOM 598 C THR A 38 -6.961 -1.149 -14.781 1.00 0.00 C ATOM 599 O THR A 38 -5.882 -0.992 -14.207 1.00 0.00 O ATOM 600 CB THR A 38 -9.309 -0.812 -13.985 1.00 0.00 C ATOM 601 OG1 THR A 38 -9.321 -0.144 -12.734 1.00 0.00 O ATOM 602 CG2 THR A 38 -10.660 -1.469 -14.172 1.00 0.00 C ATOM 0 H THR A 38 -8.021 -1.600 -11.978 1.00 0.00 H new ATOM 0 HA THR A 38 -8.452 -2.673 -14.634 1.00 0.00 H new ATOM 0 HB THR A 38 -9.150 -0.110 -14.803 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.767 -0.707 -12.067 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.444 -0.715 -14.104 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.700 -1.947 -15.151 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.810 -2.219 -13.396 1.00 0.00 H new ATOM 610 N THR A 39 -7.171 -0.777 -16.040 1.00 0.00 N ATOM 611 CA THR A 39 -6.124 -0.147 -16.835 1.00 0.00 C ATOM 612 C THR A 39 -6.424 1.333 -17.056 1.00 0.00 C ATOM 613 O THR A 39 -7.446 1.690 -17.640 1.00 0.00 O ATOM 614 CB THR A 39 -5.983 -0.855 -18.184 1.00 0.00 C ATOM 615 OG1 THR A 39 -7.086 -0.561 -19.022 1.00 0.00 O ATOM 616 CG2 THR A 39 -5.889 -2.361 -18.061 1.00 0.00 C ATOM 0 H THR A 39 -8.056 -0.901 -16.531 1.00 0.00 H new ATOM 0 HA THR A 39 -5.186 -0.232 -16.286 1.00 0.00 H new ATOM 0 HB THR A 39 -5.052 -0.482 -18.611 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.608 0.171 -18.631 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.791 -2.802 -19.053 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.019 -2.623 -17.460 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.790 -2.744 -17.582 1.00 0.00 H new ATOM 624 N ALA A 40 -5.525 2.190 -16.583 1.00 0.00 N ATOM 625 CA ALA A 40 -5.691 3.631 -16.728 1.00 0.00 C ATOM 626 C ALA A 40 -4.342 4.342 -16.732 1.00 0.00 C ATOM 627 O ALA A 40 -4.229 5.483 -16.284 1.00 0.00 O ATOM 628 CB ALA A 40 -6.572 4.173 -15.613 1.00 0.00 C ATOM 0 H ALA A 40 -4.674 1.911 -16.096 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.175 3.822 -17.686 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.688 5.250 -15.732 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.551 3.695 -15.658 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.109 3.963 -14.649 1.00 0.00 H new ATOM 634 N THR A 41 -3.322 3.659 -17.240 1.00 0.00 N ATOM 635 CA THR A 41 -1.979 4.223 -17.303 1.00 0.00 C ATOM 636 C THR A 41 -1.460 4.235 -18.737 1.00 0.00 C ATOM 637 O THR A 41 -0.769 5.208 -19.108 1.00 0.00 O ATOM 638 CB THR A 41 -1.026 3.426 -16.411 1.00 0.00 C ATOM 639 OG1 THR A 41 -0.827 2.122 -16.928 1.00 0.00 O ATOM 640 CG2 THR A 41 -1.516 3.285 -14.987 1.00 0.00 C ATOM 641 OXT THR A 41 -1.750 3.272 -19.478 1.00 0.00 O ATOM 0 H THR A 41 -3.400 2.713 -17.614 1.00 0.00 H new ATOM 0 HA THR A 41 -2.027 5.251 -16.944 1.00 0.00 H new ATOM 0 HB THR A 41 -0.096 3.994 -16.403 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.213 1.629 -16.344 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.793 2.709 -14.409 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.632 4.273 -14.542 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.477 2.770 -14.982 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.249 1.999 1.877 1.00 0.00 ZN